PC-Compounds ::= {
  {
    id {
      id cid 10234
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 4,
          value -1
        },
        {
          aid 7,
          value 1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        13,
        19,
        7,
        7,
        8,
        8,
        19,
        16,
        17,
        10,
        11,
        12,
        24,
        13,
        14,
        15,
        25,
        26,
        27,
        28,
        29,
        16,
        17,
        30,
        31,
        32,
        33,
        18,
        18,
        34,
        20,
        21,
        35,
        22,
        23,
        36,
        37,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 11,
        bottom 12,
        below 24,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { 54641, 10, -4 },
              { 7657, 10, -3 },
              { 79577, 10, -4 },
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 67909, 10, -4 },
              { 73149, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 58061, 10, -4 },
              { 51633, 10, -4 },
              { 55054, 10, -4 },
              { 48626, 10, -4 },
              { 64902, 10, -4 },
              { 4269, 10, -3 },
              { 24675, 10, -4 },
              { 32646, 10, -4 },
              { 4352, 10, -3 },
              { 3732, 10, -3 },
              { 3112, 10, -3 },
              { 40611, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 68671, 10, -4 },
              { 45527, 10, -4 },
              { 53375, 10, -4 },
              { 4464, 10, -3 },
              { 43876, 10, -4 },
              { 65978, 10, -4 },
              { 71007, 10, -4 },
              { 63825, 10, -4 }
            },
            y {
              { 5443, 10, -4 },
              { -20691, 10, -4 },
              { -3633, 10, -4 },
              { -39557, 10, -4 },
              { -39557, 10, -4 },
              { 16576, 10, -4 },
              { -11294, 10, -4 },
              { -34557, 10, -4 },
              { -4557, 10, -4 },
              { -9557, 10, -4 },
              { -9557, 10, -4 },
              { 5443, 10, -4 },
              { -4557, 10, -4 },
              { -19557, 10, -4 },
              { -4557, 10, -4 },
              { -9557, 10, -4 },
              { -24557, 10, -4 },
              { -19557, 10, -4 },
              { 1484, 10, -3 },
              { 225, 10, -2 },
              { 31897, 10, -4 },
              { 39557, 10, -4 },
              { 33633, 10, -4 },
              { -1457, 10, -4 },
              { -14307, 10, -4 },
              { -14307, 10, -4 },
              { 5443, 10, -4 },
              { 11643, 10, -4 },
              { 5443, 10, -4 },
              { -22657, 10, -4 },
              { 812, 10, -4 },
              { -1457, 10, -4 },
              { -9927, 10, -4 },
              { -22657, 10, -4 },
              { 21423, 10, -4 },
              { 43543, 10, -4 },
              { 44307, 10, -4 },
              { 35572, 10, -4 },
              { 27528, 10, -4 },
              { 3471, 10, -3 },
              { 39739, 10, -4 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                9,
                10,
                10,
                13,
                14,
                16,
                17
              },
              aid2 {
                12,
                13,
                14,
                16,
                17,
                18,
                18
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 489, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 5
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371E07338000000000000000000000000000000000000003000
00000000000000010000001E00040000000D0C81980032CE80104400890224D24B008208002022
00208800056CCA0E262284F1DB833A20E4C05108E907B0C0E00E80400040040810000080008008
102000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(2,4-dinitro-6-sec-butyl-phenyl) 3-methylbut-2-enoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-methyl-2-butenoic acid (2-butan-2-yl-4,6-dinitrophenyl)
 ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(2-butan-2-yl-4,6-dinitrophenyl) 3-methylbut-2-enoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "(2-butan-2-yl-4,6-dinitro-phenyl) 3-methylbut-2-enoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "3-methylbut-2-enoic acid (2,4-dinitro-6-sec-butyl-phenyl)
 ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C15H18N2O6/c1-5-10(4)12-7-11(16(19)20)8-13(17(21)
22)15(12)23-14(18)6-9(2)3/h6-8,10H,5H2,1-4H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "ZRDUSMYWDRPZRM-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 46, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "322.11648630"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H18N2O6"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "322.31"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=C(C
)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=C(C
)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 118, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "322.11648630"
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}